Screening destabilized metal hydrides for reversible hydrogen storage

FUEL 98

David Sholl, sholl@andrew.cmu.edu1, Sudhakar Alapati1, Bing Dai, bdai@puccini.che.pitt.edu2, and J. Karl Johnson, karlj@pitt.edu3. (1) Department of Chemical Engineering, Carnegie Mellon University, 5000 Forbes Ave., Pittsburgh, PA 15213, (2) Department of Chemical and Petroleum Engineering, University of Pittsburgh, University of Pittsburgh, 1249 Benedum Hall, Pittsburgh, PA 15261, (3) Department of Chemical Engineering, University of Pittsburgh and National Energy Technology Laboratory, 1242 Benedum Hall, Pittsburgh, PA 15261
Destabilized metal hydrides have great potential for achieving reversible storage of hydrogen in practical applications. Two of the key challenges in achieving the promise of this class of materials are to select the best chemical mixtures from the enormous range of potential mixtures and to identify the kinetic effects that limit the time scale on which reaction equilibria can be reached. We describe how plane wave Density Functional Theory (DFT) calculations can be used to accelerate progress in these two topics. We have used DFT calculations to screen hundreds of potential destabilization reaction based on their reaction thermodynamics. These calculations greatly reduce the potential set of reactions that require detailed experimental study while identifying a number of promising new reaction schemes. We have also used DFT to examine potential rate-limiting steps during hydrogen uptake by materials of interest for reversible destabilized metal hydrides.
 

Progress in Computational and Experimental Studies of Materials for Hydrogen Storage
1:30 PM-5:10 PM, Monday, 11 September 2006 Palace -- Mendocino Room, Oral

Division of Fuel Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006